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fix Python tests for basis_nucleus_index
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@ -71,11 +71,15 @@ charges_np = np.array(charges, dtype=np.int32)
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# from the size of the list/array by SWIG using typemaps from numpy.i
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# from the size of the list/array by SWIG using typemaps from numpy.i
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trexio.write_nucleus_charge(test_file, charges_np)
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trexio.write_nucleus_charge(test_file, charges_np)
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basis_num = 24
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# initialize arrays of nuclear indices as a list and convert it to numpy array
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# initialize arrays of nuclear indices as a list and convert it to numpy array
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indices = [i for i in range(nucleus_num)]
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indices = [i for i in range(basis_num)]
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# type cast is important here because by default numpy transforms a list of integers into int64 array
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# type cast is important here because by default numpy transforms a list of integers into int64 array
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indices_np = np.array(indices, dtype=np.int64)
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indices_np = np.array(indices, dtype=np.int64)
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# first write basis_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
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trexio.write_basis_num(test_file, basis_num)
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# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
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# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
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# from the size of the list/array by SWIG using typemacs from numpy.i
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# from the size of the list/array by SWIG using typemacs from numpy.i
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trexio.write_basis_nucleus_index(test_file, indices_np)
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trexio.write_basis_nucleus_index(test_file, indices_np)
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@ -160,20 +164,20 @@ except trexio.Error:
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print("Unsafe call to safe API: checked")
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print("Unsafe call to safe API: checked")
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# safe call to read array of int values (nuclear indices)
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# safe call to read array of int values (nuclear indices)
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rindices_np_16 = trexio.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int16)
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rindices_np_16 = trexio.read_basis_nucleus_index(test_file2, dim=basis_num, dtype=np.int16)
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assert rindices_np_16.dtype is np.dtype(np.int16)
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assert rindices_np_16.dtype is np.dtype(np.int16)
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for i in range(nucleus_num):
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for i in range(basis_num):
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assert rindices_np_16[i]==indices_np[i]
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assert rindices_np_16[i]==indices_np[i]
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rindices_np_32 = trexio.read_basis_nucleus_index(test_file2, dim=nucleus_num, dtype=np.int32)
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rindices_np_32 = trexio.read_basis_nucleus_index(test_file2, dim=basis_num, dtype=np.int32)
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assert rindices_np_32.dtype is np.dtype(np.int32)
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assert rindices_np_32.dtype is np.dtype(np.int32)
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for i in range(nucleus_num):
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for i in range(basis_num):
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assert rindices_np_32[i]==indices_np[i]
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assert rindices_np_32[i]==indices_np[i]
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rindices_np_64 = trexio.read_basis_nucleus_index(test_file2)
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rindices_np_64 = trexio.read_basis_nucleus_index(test_file2)
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assert rindices_np_64.dtype is np.dtype(np.int64)
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assert rindices_np_64.dtype is np.dtype(np.int64)
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assert rindices_np_64.size==nucleus_num
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assert rindices_np_64.size==basis_num
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for i in range(nucleus_num):
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for i in range(basis_num):
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assert rindices_np_64[i]==indices_np[i]
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assert rindices_np_64[i]==indices_np[i]
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# read nuclear coordinates without providing optional argument dim
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# read nuclear coordinates without providing optional argument dim
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@ -59,11 +59,16 @@ assert rc==0
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# charges[i] = 1.
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# charges[i] = 1.
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#rc = trexio_write_nucleus_charge(test_file, charges)
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#rc = trexio_write_nucleus_charge(test_file, charges)
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basis_num = 24
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# initialize arrays of nuclear indices as a list and convert it to numpy array
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# initialize arrays of nuclear indices as a list and convert it to numpy array
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indices = [i for i in range(nucleus_num)]
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indices = [i for i in range(basis_num)]
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# type cast is important here because by default numpy transforms a list of integers into int64 array
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# type cast is important here because by default numpy transforms a list of integers into int64 array
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indices_np = np.array(indices, dtype=np.int32)
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indices_np = np.array(indices, dtype=np.int32)
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# first write basis_num because it is needed to check dimensions of basis_nucleus_index in TREXIO >= 2.0.0
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rc = trexio_write_basis_num(test_file, basis_num)
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assert rc==0
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# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
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# function call below works with both lists and numpy arrays, dimension needed for memory-safety is derived
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# from the size of the list/array by SWIG using typemacs from numpy.i
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# from the size of the list/array by SWIG using typemacs from numpy.i
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rc = trexio_write_safe_basis_nucleus_index(test_file, indices_np)
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rc = trexio_write_safe_basis_nucleus_index(test_file, indices_np)
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@ -124,8 +129,12 @@ assert rc==23
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#for i in range(nucleus_num):
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#for i in range(nucleus_num):
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# assert charges2[i]==charges[i]
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# assert charges2[i]==charges[i]
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result_basis = trexio_read_basis_num(test_file2)
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assert result[0]==0
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assert result[1]==basis_num
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# safe call to read_safe array of int values
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# safe call to read_safe array of int values
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rc, rindices_np = trexio_read_safe_basis_nucleus_index(test_file2, nucleus_num)
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rc, rindices_np = trexio_read_safe_basis_nucleus_index(test_file2, basis_num)
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assert rc==0
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assert rc==0
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assert rindices_np.dtype is np.dtype(np.int32)
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assert rindices_np.dtype is np.dtype(np.int32)
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for i in range(nucleus_num):
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for i in range(nucleus_num):
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